Details of the Drug

General Information of Drug (ID: DM5CWM0)

Drug Name
2,5-didesoxy-3-ATP
Synonyms
2',5'-DD-3'-ATP; 2',5'-Dideoxyadenosine 3'-(Tetrahydrogen Triphosphate); ZDA; SCHEMBL375553; CHEMBL1162355; ZINC13829365; 2',5'-Dideoxyadenosine 3'-triphosphate; 2',5'-Dideoxyadenosine 3'-triphosphoric acid; (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-methyltetrahydrofuran-3-yl tetrahydrogen triphosphate
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 475.18
Logarithm of the Partition Coefficient (xlogp) -3.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C10H16N5O11P3
IUPAC Name
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
Canonical SMILES
C[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C(N=CN=C32)N)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C10H16N5O11P3/c1-5-6(24-28(19,20)26-29(21,22)25-27(16,17)18)2-7(23-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7H,2H2,1H3,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t5-,6+,7-/m1/s1
InChIKey
ZJGUOEYCABTFNH-DSYKOEDSSA-N
Cross-matching ID
PubChem CID
9934622
ChEBI ID
CHEMBL1162355
TTD ID
D00QYO
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenylate cyclase (ADCY) TT2QM9D NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Structure-based development of novel adenylyl cyclase inhibitors. J Med Chem. 2008 Aug 14;51(15):4456-64.